4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid

C10H5ClF3NO3 — CID 134628031

IUPAC4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid
SMILESN#Cc1c(C(=O)O)ccc(CCl)c1OC(F)(F)F
InChIInChI=1S/C10H5ClF3NO3/c11-3-5-1-2-6(9(16)17)7(4-15)8(5)18-10(12,13)14/h1-2H,3H2,(H,16,17)
InChIKeyOSBMYJJBCJDNOI-UHFFFAOYSA-N
MW279.60 g/mol
LogP2.89
Rot. Bonds3

About 4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid

4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid (PubChem CID 134628031) has the molecular formula C10H5ClF3NO3 and a molecular weight of 279.60 g/mol. Its IUPAC name is 4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid
PubChem CID134628031
Molecular FormulaC10H5ClF3NO3
Molecular Weight279.60 g/mol
Exact Mass278.99
IUPAC Name4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid
SMILESN#Cc1c(C(=O)O)ccc(CCl)c1OC(F)(F)F
InChIInChI=1S/C10H5ClF3NO3/c11-3-5-1-2-6(9(16)17)7(4-15)8(5)18-10(12,13)14/h1-2H,3H2,(H,16,17)
InChIKeyOSBMYJJBCJDNOI-UHFFFAOYSA-N
XLogP2.89
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.60
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid
CID 118805494
4-(chloromethyl)-2-cyano-3-methylbenzoic acid
CID 130848817
methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646475
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651296
3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
CID 131010824
4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid
CID 158321792
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid
CID 118845235
4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid
CID 118834468
2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid
CID 134629917
4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid
CID 118799492

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid (CID 134628031) is 4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid is N#Cc1c(C(=O)O)ccc(CCl)c1OC(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid?
The InChIKey is OSBMYJJBCJDNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO3/c11-3-5-1-2-6(9(16)17)7(4-15)8(5)18-10(12,13)14/h1-2H,3H2,(H,16,17).
What are the key properties of 4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid?
4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid has a molecular weight of 279.60 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 134628031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).